2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol

C21H37NO2 — CID 10595435

IUPAC2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
SMILESCCCCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIInChI=1S/C21H37NO2/c1-2-3-4-5-6-7-8-9-10-19-11-13-20(14-12-19)15-16-21(22,17-23)18-24/h11-14,23-24H,2-10,15-18,22H2,1H3
InChIKeyJXAKCYOWWFCUAR-UHFFFAOYSA-N
MW335.53 g/mol
LogP3.98
Rot. Bonds14

About 2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol

2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol (PubChem CID 10595435) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is 2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
PubChem CID10595435
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Name2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
SMILESCCCCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIInChI=1S/C21H37NO2/c1-2-3-4-5-6-7-8-9-10-19-11-13-20(14-12-19)15-16-21(22,17-23)18-24/h11-14,23-24H,2-10,15-18,22H2,1H3
InChIKeyJXAKCYOWWFCUAR-UHFFFAOYSA-N
XLogP3.98
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.53
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride
CID 45264761
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride
CID 131731260
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol
CID 143349364
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid
CID 71498757
2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol
CID 22618767
2-amino-2-[2-[4-[(Z)-C-heptyl-N-hydroxycarbonimidoyl]phenyl]ethyl]propane-1,3-diol
CID 101073661
[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid
CID 139025028

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol (CID 10595435) is 2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol is CCCCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.
What is the InChIKey of 2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol?
The InChIKey is JXAKCYOWWFCUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO2/c1-2-3-4-5-6-7-8-9-10-19-11-13-20(14-12-19)15-16-21(22,17-23)18-24/h11-14,23-24H,2-10,15-18,22H2,1H3.
What are the key properties of 2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol?
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol has a molecular weight of 335.53 g/mol, XLogP of 3.98, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol is sourced from PubChem (CID 10595435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).